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Structure-composition relationships in ternary solvents containing methylbenzoate
S Aparicio1, R Alcalde, B García
1Departamento de Química, Universidad de Burgos, 09001 Burgos, Spain.
The Journal of Physical Chemistry. B
|February 26, 2008
Summary
This study investigates thermophysical properties of ternary mixtures, revealing complex molecular interactions. These findings aid in predicting mixture behavior using computational models.
Area of Science:
- Physical Chemistry
- Thermodynamics
- Computational Chemistry
Background:
- Understanding thermophysical properties of multi-component systems is crucial for chemical process design.
- Molecular-level interactions significantly influence bulk properties of mixtures.
Purpose of the Study:
- To report thermophysical properties of hexane+1-chlorohexane (or hexanoic acid or diisopropylether)+methylbenzoate ternary systems.
- To correlate macroscopic thermophysical measurements with molecular-level features using theoretical analyses.
- To evaluate the predictive capability of computational models for these ternary systems.
Main Methods:
- Experimental measurement of thermophysical properties at 298.15 K and 0.1 MPa.
- Density functional theory (DFT) for optimizing gas-phase component geometries.
- Scaled Particle Theory (SPT) and Kirkwood-Buff (KB) analyses for derived functions.
- Application of semiempirical models and cubic equations of state with van der Waals mixing rules.
Main Results:
- Detailed thermophysical data for binary and ternary systems across the entire composition range.
- Identification of complex mixed structures due to hydrogen bonding, dipole interactions, and geometric effects.
- Variable precision in predicting ternary properties using the applied computational models.
Conclusions:
- Molecular structure and intermolecular forces dictate the thermophysical behavior of these ternary mixtures.
- Computational models show potential for predicting thermophysical properties, though precision varies.
- The study provides valuable data for understanding and modeling complex chemical mixtures.
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